[phenixbb] Something that came up on the CCP4 list...
s.kolstoe at ucl.ac.uk
Thu Sep 16 01:42:00 PDT 2010
In the fascinating current discussion on the ccp4 list Pavel said:
>no, if you start with model that has no hydrogens, they will not be
On 9/15/10 2:58 PM, Ed Pozharski wrote:
> Sure. But if I start with model that has no hydrogens, they will be
> generated but not passed to the output, right. just like refmac.
> On Wed, 2010-09-15 at 14:52 -0700, Pavel Afonine wrote:
>> Dear Ed,
>> On 9/15/10 2:47 PM, Ed Pozharski wrote:
>>> On Wed, 2010-09-15 at 16:26 -0400, Phil Jeffrey wrote:
>>>> So the riding hydrogen model is imperfect. At least with
>>>> you can measure it, unlike the default behavior of REFMAC. (But
>>>> tell it to write hydrogens out, I believe).
>>> My impression is that default behavior of phenix.refine is the
>>> same - I
>>> had to change parameters to include hydrogens in the output.
>> No, if your input file contains H atoms, the output file will contain
>> them too (in phenix.refine). You don't have to change any
>> parameters for
Could I just seek some clarification? I was under the impression that
phenix.refine calculated riding hydrogens by default and took these
into account as a restraint on the geometry?
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